CAS 17074-02-1|(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2,4,5-triol|(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydro...

General Information

Structure

Molecular Formula

C₁₂H₂₂O₁₀

Molecular Mass

326.29708

Exact Mass

326.1212969

Charge

InChI

InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1

InChIKey

VSRVRBXGIRFARR-OUEGHFHCSA-N

Canonic Smiles

OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

Isomeric Smiles

O([C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C

Calculated Properties

JChem

LogD (pH = 7.4)

-3.66

LogD (pH = 5.5)

-3.66

Log P

-3.66

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

11.27

Polar Surface Area

169.30

Polarizability

30.79

Molar Refractivity

66.79

LOG S

-0.12

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2,4,5-triol

IUPAC Traditional name

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2,4,5-triol

Synonyms

NEOHESPERIDOSE2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose2-O-alpha-L-Rhamnosyl-D-glucose2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosealpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosealpha-L-Rhap-(1->2)-beta-D-Glcp2-O-alpha-L-Rhamnopyranosyl-D-glucopyranoseNeohesperidose6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranose

Names and Identifiers

Registration numbers

EC Number

CAS Number

Wikipedia Title

Chemspider ID

PubChem CID